3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine

C20H19F6NO5S2 — CID 118434318

IUPAC3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ncc(C(F)(F)F)cc2S(C)(=O)=O)C1
InChIInChI=1S/C20H19F6NO5S2/c1-18(34(30,31)14-5-3-4-12(8-14)19(21,22)23)6-7-32-15(10-18)17-16(33(2,28)29)9-13(11-27-17)20(24,25)26/h3-5,8-9,11,15H,6-7,10H2,1-2H3
InChIKeyNYJSQWDECBTRLB-UHFFFAOYSA-N
MW531.50 g/mol
LogP4.61
Rot. Bonds4

About 3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine

3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine (PubChem CID 118434318) has the molecular formula C20H19F6NO5S2 and a molecular weight of 531.50 g/mol. Its IUPAC name is 3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine
PubChem CID118434318
Molecular FormulaC20H19F6NO5S2
Molecular Weight531.50 g/mol
Exact Mass531.06
IUPAC Name3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ncc(C(F)(F)F)cc2S(C)(=O)=O)C1
InChIInChI=1S/C20H19F6NO5S2/c1-18(34(30,31)14-5-3-4-12(8-14)19(21,22)23)6-7-32-15(10-18)17-16(33(2,28)29)9-13(11-27-17)20(24,25)26/h3-5,8-9,11,15H,6-7,10H2,1-2H3
InChIKeyNYJSQWDECBTRLB-UHFFFAOYSA-N
XLogP4.61
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.50
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine (CID 118434318) is 3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ncc(C(F)(F)F)cc2S(C)(=O)=O)C1.
What is the InChIKey of 3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine?
The InChIKey is NYJSQWDECBTRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6NO5S2/c1-18(34(30,31)14-5-3-4-12(8-14)19(21,22)23)6-7-32-15(10-18)17-16(33(2,28)29)9-13(11-27-17)20(24,25)26/h3-5,8-9,11,15H,6-7,10H2,1-2H3.
What are the key properties of 3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine?
3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine has a molecular weight of 531.50 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 118434318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).